3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(1S)-1-phenylethyl]urea

• ChemBase ID: 630793
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NC(=O)N[C@H](c1ccccc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C24H28N4O4/c1-15(17-6-4-3-5-7-17)25-24(31)26-18-13-21-22(29)27-20(23(30)28(21)14-18)12-16-8-10-19(32-2)11-9-16/h3-11,15,18,20-21H,12-14H2,1-2H3,(H,27,29)(H2,25,26,31)/t15-,18-,20-,21-/m0/s1
• InChIKey: RDRIXEVRRJARRM-HGWQEYRNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(1S)-1-phenylethyl]urea
• IUPAC Traditional name: 3-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-1-[(1S)-1-phenylethyl]urea
• Synonyms: N-[(3S,7S,8aS)-3-(4-methoxybenzyl)-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-[(1S)-1-phenylethyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970897
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2937272
• LogD (pH = 7.4): 1.2936252
• Log P: 1.2937286
• Molar Refractivity: 118.3901 cm^3
• Polarizability: 46.016563 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.43
• LOG S: -3.44
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5